Starting phenix.real_space_refine on Sun Jul 21 11:26:50 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8z90_39852/07_2024/8z90_39852.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8z90_39852/07_2024/8z90_39852.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.87 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8z90_39852/07_2024/8z90_39852.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8z90_39852/07_2024/8z90_39852.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8z90_39852/07_2024/8z90_39852.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8z90_39852/07_2024/8z90_39852.cif" } resolution = 2.87 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 1345 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 36 5.49 5 S 77 5.16 5 C 8402 2.51 5 N 2345 2.21 5 O 2621 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 140": "OD1" <-> "OD2" Residue "A TYR 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 330": "OE1" <-> "OE2" Residue "A GLU 363": "OE1" <-> "OE2" Residue "A ASP 441": "OD1" <-> "OD2" Residue "A PHE 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 589": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 147": "OE1" <-> "OE2" Residue "B GLU 218": "OE1" <-> "OE2" Residue "B GLU 234": "OE1" <-> "OE2" Residue "B GLU 278": "OE1" <-> "OE2" Residue "B GLU 368": "OE1" <-> "OE2" Residue "B GLU 409": "OE1" <-> "OE2" Residue "B ASP 422": "OD1" <-> "OD2" Residue "B PHE 479": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 500": "OD1" <-> "OD2" Residue "B ASP 575": "OD1" <-> "OD2" Residue "B ASP 606": "OD1" <-> "OD2" Residue "B GLU 689": "OE1" <-> "OE2" Residue "C TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 26": "OE1" <-> "OE2" Residue "C ASP 37": "OD1" <-> "OD2" Residue "C PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 74": "OE1" <-> "OE2" Residue "C ASP 86": "OD1" <-> "OD2" Residue "C PHE 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 13481 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 5014 Number of conformers: 1 Conformer: "" Number of residues, atoms: 620, 5014 Classifications: {'peptide': 620} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 31, 'TRANS': 588} Chain: "B" Number of atoms: 5710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 710, 5710 Classifications: {'peptide': 710} Link IDs: {'PTRANS': 39, 'TRANS': 670} Chain: "C" Number of atoms: 1986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 245, 1986 Classifications: {'peptide': 245} Link IDs: {'PTRANS': 16, 'TRANS': 228} Chain: "D" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 388 Classifications: {'RNA': 18} Modifications used: {'5*END': 1, 'rna2p_pur': 3, 'rna3p_pur': 10, 'rna3p_pyr': 5} Link IDs: {'rna2p': 3, 'rna3p': 14} Chain: "E" Number of atoms: 351 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 351 Classifications: {'RNA': 17} Modifications used: {'5*END': 1, 'rna2p_pur': 3, 'rna2p_pyr': 4, 'rna3p_pur': 2, 'rna3p_pyr': 8} Link IDs: {'rna2p': 7, 'rna3p': 9} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 32 Unusual residues: {'G2P': 1} Classifications: {'undetermined': 1} Time building chain proxies: 7.40, per 1000 atoms: 0.55 Number of scatterers: 13481 At special positions: 0 Unit cell: (103.323, 106.018, 137.465, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 77 16.00 P 36 15.00 O 2621 8.00 N 2345 7.00 C 8402 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 5.66 Conformation dependent library (CDL) restraints added in 2.3 seconds 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3006 Finding SS restraints... Secondary structure from input PDB file: 72 helices and 18 sheets defined 48.9% alpha, 10.5% beta 8 base pairs and 20 stacking pairs defined. Time for finding SS restraints: 4.51 Creating SS restraints... Processing helix chain 'A' and resid 9 through 17 Processing helix chain 'A' and resid 21 through 25 removed outlier: 3.665A pdb=" N THR A 24 " --> pdb=" O ASP A 21 " (cutoff:3.500A) Processing helix chain 'A' and resid 27 through 46 Processing helix chain 'A' and resid 64 through 75 Processing helix chain 'A' and resid 80 through 84 removed outlier: 3.515A pdb=" N ASP A 83 " --> pdb=" O PRO A 80 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N THR A 84 " --> pdb=" O GLU A 81 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 80 through 84' Processing helix chain 'A' and resid 126 through 133 Processing helix chain 'A' and resid 134 through 154 Processing helix chain 'A' and resid 157 through 167 Processing helix chain 'A' and resid 176 through 184 Processing helix chain 'A' and resid 246 through 257 Processing helix chain 'A' and resid 270 through 272 No H-bonds generated for 'chain 'A' and resid 270 through 272' Processing helix chain 'A' and resid 273 through 287 removed outlier: 3.553A pdb=" N LEU A 277 " --> pdb=" O VAL A 273 " (cutoff:3.500A) Processing helix chain 'A' and resid 296 through 301 Processing helix chain 'A' and resid 304 through 316 Processing helix chain 'A' and resid 335 through 344 removed outlier: 4.122A pdb=" N GLU A 339 " --> pdb=" O PRO A 335 " (cutoff:3.500A) Processing helix chain 'A' and resid 362 through 381 removed outlier: 4.505A pdb=" N ARG A 381 " --> pdb=" O GLU A 377 " (cutoff:3.500A) Processing helix chain 'A' and resid 382 through 401 removed outlier: 3.596A pdb=" N GLN A 401 " --> pdb=" O ARG A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 485 through 493 removed outlier: 3.601A pdb=" N ASN A 493 " --> pdb=" O TYR A 489 " (cutoff:3.500A) Processing helix chain 'A' and resid 494 through 497 Processing helix chain 'A' and resid 498 through 517 removed outlier: 3.553A pdb=" N ILE A 504 " --> pdb=" O GLN A 500 " (cutoff:3.500A) Processing helix chain 'A' and resid 540 through 557 removed outlier: 3.590A pdb=" N ARG A 545 " --> pdb=" O TYR A 541 " (cutoff:3.500A) Processing helix chain 'A' and resid 559 through 581 removed outlier: 4.760A pdb=" N ARG A 571 " --> pdb=" O ALA A 567 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N LEU A 572 " --> pdb=" O ASN A 568 " (cutoff:3.500A) Processing helix chain 'A' and resid 594 through 599 Processing helix chain 'A' and resid 604 through 615 Processing helix chain 'B' and resid 1 through 5 removed outlier: 3.640A pdb=" N THR B 5 " --> pdb=" O ASN B 2 " (cutoff:3.500A) Processing helix chain 'B' and resid 11 through 20 removed outlier: 4.271A pdb=" N GLU B 17 " --> pdb=" O THR B 14 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TYR B 20 " --> pdb=" O GLU B 17 " (cutoff:3.500A) Processing helix chain 'B' and resid 33 through 42 Processing helix chain 'B' and resid 53 through 58 Processing helix chain 'B' and resid 66 through 70 removed outlier: 3.545A pdb=" N ILE B 70 " --> pdb=" O PRO B 67 " (cutoff:3.500A) Processing helix chain 'B' and resid 80 through 94 Processing helix chain 'B' and resid 95 through 108 Processing helix chain 'B' and resid 109 through 113 Processing helix chain 'B' and resid 114 through 121 removed outlier: 3.579A pdb=" N LYS B 120 " --> pdb=" O GLU B 117 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY B 121 " --> pdb=" O LEU B 118 " (cutoff:3.500A) Processing helix chain 'B' and resid 134 through 150 Processing helix chain 'B' and resid 157 through 169 removed outlier: 3.681A pdb=" N MET B 169 " --> pdb=" O ILE B 165 " (cutoff:3.500A) Processing helix chain 'B' and resid 216 through 224 Processing helix chain 'B' and resid 247 through 266 removed outlier: 4.544A pdb=" N GLY B 252 " --> pdb=" O MET B 248 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N PHE B 253 " --> pdb=" O LEU B 249 " (cutoff:3.500A) Processing helix chain 'B' and resid 274 through 278 Processing helix chain 'B' and resid 279 through 287 removed outlier: 3.606A pdb=" N LYS B 283 " --> pdb=" O GLU B 279 " (cutoff:3.500A) Processing helix chain 'B' and resid 304 through 309 removed outlier: 3.727A pdb=" N LEU B 309 " --> pdb=" O PHE B 305 " (cutoff:3.500A) Processing helix chain 'B' and resid 310 through 326 removed outlier: 3.661A pdb=" N MET B 314 " --> pdb=" O ASP B 310 " (cutoff:3.500A) Processing helix chain 'B' and resid 328 through 335 removed outlier: 3.599A pdb=" N MET B 332 " --> pdb=" O PRO B 328 " (cutoff:3.500A) Processing helix chain 'B' and resid 336 through 342 Processing helix chain 'B' and resid 373 through 378 removed outlier: 3.705A pdb=" N VAL B 377 " --> pdb=" O ASP B 374 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ARG B 378 " --> pdb=" O ASP B 375 " (cutoff:3.500A) Processing helix chain 'B' and resid 397 through 409 Processing helix chain 'B' and resid 432 through 451 removed outlier: 3.730A pdb=" N VAL B 450 " --> pdb=" O THR B 446 " (cutoff:3.500A) Processing helix chain 'B' and resid 482 through 490 removed outlier: 3.517A pdb=" N THR B 485 " --> pdb=" O ASN B 482 " (cutoff:3.500A) Proline residue: B 488 - end of helix Processing helix chain 'B' and resid 496 through 514 Processing helix chain 'B' and resid 518 through 537 Processing helix chain 'B' and resid 543 through 552 Processing helix chain 'B' and resid 558 through 562 Processing helix chain 'B' and resid 575 through 583 Processing helix chain 'B' and resid 590 through 595 Processing helix chain 'B' and resid 643 through 646 Processing helix chain 'B' and resid 647 through 662 Processing helix chain 'B' and resid 679 through 695 Processing helix chain 'B' and resid 698 through 709 removed outlier: 3.601A pdb=" N ARG B 708 " --> pdb=" O ARG B 704 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ILE B 709 " --> pdb=" O ILE B 705 " (cutoff:3.500A) Processing helix chain 'C' and resid 11 through 27 Processing helix chain 'C' and resid 27 through 32 Processing helix chain 'C' and resid 33 through 36 removed outlier: 6.674A pdb=" N THR C 36 " --> pdb=" O LYS C 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 33 through 36' Processing helix chain 'C' and resid 37 through 42 Processing helix chain 'C' and resid 53 through 55 No H-bonds generated for 'chain 'C' and resid 53 through 55' Processing helix chain 'C' and resid 56 through 61 Processing helix chain 'C' and resid 102 through 111 removed outlier: 3.783A pdb=" N LYS C 109 " --> pdb=" O ASP C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 115 through 123 removed outlier: 3.587A pdb=" N VAL C 119 " --> pdb=" O SER C 115 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASN C 120 " --> pdb=" O LEU C 116 " (cutoff:3.500A) Processing helix chain 'C' and resid 123 through 134 Processing helix chain 'C' and resid 166 through 176 removed outlier: 3.888A pdb=" N GLN C 173 " --> pdb=" O HIS C 169 " (cutoff:3.500A) Processing helix chain 'C' and resid 181 through 187 Processing helix chain 'C' and resid 192 through 201 removed outlier: 3.573A pdb=" N LEU C 196 " --> pdb=" O ALA C 192 " (cutoff:3.500A) Processing helix chain 'C' and resid 202 through 204 No H-bonds generated for 'chain 'C' and resid 202 through 204' Processing helix chain 'C' and resid 208 through 221 removed outlier: 3.673A pdb=" N VAL C 213 " --> pdb=" O GLN C 209 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N HIS C 214 " --> pdb=" O GLU C 210 " (cutoff:3.500A) Processing helix chain 'C' and resid 240 through 245 removed outlier: 3.745A pdb=" N CYS C 245 " --> pdb=" O ALA C 241 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 50 through 51 Processing sheet with id=AA2, first strand: chain 'A' and resid 57 through 59 Processing sheet with id=AA3, first strand: chain 'A' and resid 210 through 211 Processing sheet with id=AA4, first strand: chain 'A' and resid 240 through 242 removed outlier: 7.590A pdb=" N TRP A 426 " --> pdb=" O ILE A 450 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU A 475 " --> pdb=" O MET A 451 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N VAL A 464 " --> pdb=" O ILE A 263 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 240 through 242 removed outlier: 5.358A pdb=" N PHE A 425 " --> pdb=" O THR A 416 " (cutoff:3.500A) removed outlier: 7.278A pdb=" N THR A 416 " --> pdb=" O PHE A 425 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY A 427 " --> pdb=" O ILE A 414 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 322 through 323 removed outlier: 3.972A pdb=" N LEU B 360 " --> pdb=" O LYS B 357 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 527 through 531 Processing sheet with id=AA8, first strand: chain 'B' and resid 124 through 125 Processing sheet with id=AA9, first strand: chain 'B' and resid 173 through 175 Processing sheet with id=AB1, first strand: chain 'B' and resid 178 through 180 Processing sheet with id=AB2, first strand: chain 'B' and resid 188 through 191 removed outlier: 3.948A pdb=" N GLN B 188 " --> pdb=" O VAL B 204 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 242 through 246 removed outlier: 6.954A pdb=" N LEU B 226 " --> pdb=" O ASP B 348 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 467 through 470 Processing sheet with id=AB5, first strand: chain 'B' and resid 608 through 611 Processing sheet with id=AB6, first strand: chain 'C' and resid 67 through 69 removed outlier: 3.619A pdb=" N ILE C 67 " --> pdb=" O ALA C 99 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N ARG C 98 " --> pdb=" O ASP C 86 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 78 through 79 Processing sheet with id=AB8, first strand: chain 'C' and resid 141 through 143 removed outlier: 3.542A pdb=" N ARG C 142 " --> pdb=" O TYR C 250 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 149 through 154 removed outlier: 3.743A pdb=" N LYS C 151 " --> pdb=" O LEU C 227 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU C 227 " --> pdb=" O LYS C 151 " (cutoff:3.500A) 571 hydrogen bonds defined for protein. 1566 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 21 hydrogen bonds 42 hydrogen bond angles 0 basepair planarities 8 basepair parallelities 20 stacking parallelities Total time for adding SS restraints: 4.40 Time building geometry restraints manager: 6.20 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 4319 1.34 - 1.47: 3350 1.47 - 1.60: 6019 1.60 - 1.72: 37 1.72 - 1.85: 128 Bond restraints: 13853 Sorted by residual: bond pdb=" CB PRO A 55 " pdb=" CG PRO A 55 " ideal model delta sigma weight residual 1.492 1.583 -0.091 5.00e-02 4.00e+02 3.32e+00 bond pdb=" CA ARG B 323 " pdb=" C ARG B 323 " ideal model delta sigma weight residual 1.522 1.500 0.022 1.40e-02 5.10e+03 2.53e+00 bond pdb=" C ARG B 96 " pdb=" N PRO B 97 " ideal model delta sigma weight residual 1.334 1.355 -0.021 1.51e-02 4.39e+03 1.98e+00 bond pdb=" C ILE C 167 " pdb=" N PRO C 168 " ideal model delta sigma weight residual 1.335 1.353 -0.017 1.36e-02 5.41e+03 1.65e+00 bond pdb=" C3' A E 2 " pdb=" O3' A E 2 " ideal model delta sigma weight residual 1.427 1.445 -0.018 1.50e-02 4.44e+03 1.50e+00 ... (remaining 13848 not shown) Histogram of bond angle deviations from ideal: 98.70 - 105.77: 550 105.77 - 112.85: 7350 112.85 - 119.92: 4908 119.92 - 126.99: 5861 126.99 - 134.07: 261 Bond angle restraints: 18930 Sorted by residual: angle pdb=" CA PRO A 55 " pdb=" N PRO A 55 " pdb=" CD PRO A 55 " ideal model delta sigma weight residual 112.00 105.50 6.50 1.40e+00 5.10e-01 2.16e+01 angle pdb=" N SER A 616 " pdb=" CA SER A 616 " pdb=" C SER A 616 " ideal model delta sigma weight residual 114.09 107.18 6.91 1.55e+00 4.16e-01 1.99e+01 angle pdb=" N VAL C 230 " pdb=" CA VAL C 230 " pdb=" C VAL C 230 " ideal model delta sigma weight residual 111.48 107.72 3.76 9.40e-01 1.13e+00 1.60e+01 angle pdb=" N VAL B 669 " pdb=" CA VAL B 669 " pdb=" C VAL B 669 " ideal model delta sigma weight residual 112.83 108.96 3.87 9.90e-01 1.02e+00 1.53e+01 angle pdb=" C THR C 40 " pdb=" N PHE C 41 " pdb=" CA PHE C 41 " ideal model delta sigma weight residual 122.65 116.46 6.19 1.60e+00 3.91e-01 1.50e+01 ... (remaining 18925 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.36: 8316 34.36 - 68.71: 181 68.71 - 103.07: 21 103.07 - 137.43: 1 137.43 - 171.79: 2 Dihedral angle restraints: 8521 sinusoidal: 3892 harmonic: 4629 Sorted by residual: dihedral pdb=" CA MET A 538 " pdb=" C MET A 538 " pdb=" N THR A 539 " pdb=" CA THR A 539 " ideal model delta harmonic sigma weight residual -180.00 -152.50 -27.50 0 5.00e+00 4.00e-02 3.03e+01 dihedral pdb=" CA HIS C 233 " pdb=" C HIS C 233 " pdb=" N THR C 234 " pdb=" CA THR C 234 " ideal model delta harmonic sigma weight residual 180.00 156.09 23.91 0 5.00e+00 4.00e-02 2.29e+01 dihedral pdb=" C4' A E 2 " pdb=" C3' A E 2 " pdb=" O3' A E 2 " pdb=" P C E 3 " ideal model delta sinusoidal sigma weight residual -110.00 61.79 -171.79 1 3.50e+01 8.16e-04 1.56e+01 ... (remaining 8518 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 1561 0.043 - 0.086: 441 0.086 - 0.129: 107 0.129 - 0.172: 12 0.172 - 0.215: 2 Chirality restraints: 2123 Sorted by residual: chirality pdb=" CB VAL A 132 " pdb=" CA VAL A 132 " pdb=" CG1 VAL A 132 " pdb=" CG2 VAL A 132 " both_signs ideal model delta sigma weight residual False -2.63 -2.41 -0.22 2.00e-01 2.50e+01 1.16e+00 chirality pdb=" C3' A E 2 " pdb=" C4' A E 2 " pdb=" O3' A E 2 " pdb=" C2' A E 2 " both_signs ideal model delta sigma weight residual False -2.74 -2.56 -0.19 2.00e-01 2.50e+01 8.66e-01 chirality pdb=" C3' C E 7 " pdb=" C4' C E 7 " pdb=" O3' C E 7 " pdb=" C2' C E 7 " both_signs ideal model delta sigma weight residual False -2.48 -2.33 -0.15 2.00e-01 2.50e+01 5.59e-01 ... (remaining 2120 not shown) Planarity restraints: 2301 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ALA A 54 " -0.067 5.00e-02 4.00e+02 9.89e-02 1.56e+01 pdb=" N PRO A 55 " 0.171 5.00e-02 4.00e+02 pdb=" CA PRO A 55 " -0.048 5.00e-02 4.00e+02 pdb=" CD PRO A 55 " -0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS B 643 " 0.051 5.00e-02 4.00e+02 7.73e-02 9.56e+00 pdb=" N PRO B 644 " -0.134 5.00e-02 4.00e+02 pdb=" CA PRO B 644 " 0.040 5.00e-02 4.00e+02 pdb=" CD PRO B 644 " 0.043 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG B 96 " -0.046 5.00e-02 4.00e+02 7.00e-02 7.85e+00 pdb=" N PRO B 97 " 0.121 5.00e-02 4.00e+02 pdb=" CA PRO B 97 " -0.036 5.00e-02 4.00e+02 pdb=" CD PRO B 97 " -0.039 5.00e-02 4.00e+02 ... (remaining 2298 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 294 2.67 - 3.23: 13017 3.23 - 3.79: 21822 3.79 - 4.34: 31033 4.34 - 4.90: 49500 Nonbonded interactions: 115666 Sorted by model distance: nonbonded pdb=" OD1 ASN B 306 " pdb=" O2' G2P B 801 " model vdw 2.113 2.440 nonbonded pdb=" OG SER A 318 " pdb=" OE1 GLU A 320 " model vdw 2.138 2.440 nonbonded pdb=" OD2 ASP A 21 " pdb=" OG1 THR A 24 " model vdw 2.157 2.440 nonbonded pdb=" OG1 THR C 229 " pdb=" O VAL C 231 " model vdw 2.188 2.440 nonbonded pdb=" O ALA B 404 " pdb=" OG SER B 407 " model vdw 2.211 2.440 ... (remaining 115661 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.430 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.090 Construct map_model_manager: 0.010 Extract box with map and model: 0.520 Check model and map are aligned: 0.090 Set scattering table: 0.130 Process input model: 41.080 Find NCS groups from input model: 0.180 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:12.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 55.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8506 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 13853 Z= 0.187 Angle : 0.666 7.780 18930 Z= 0.392 Chirality : 0.042 0.215 2123 Planarity : 0.006 0.099 2301 Dihedral : 14.444 171.787 5515 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 10.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.82 % Favored : 96.18 % Rotamer: Outliers : 0.00 % Allowed : 0.14 % Favored : 99.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.21), residues: 1569 helix: 0.55 (0.21), residues: 678 sheet: -0.86 (0.38), residues: 180 loop : -1.37 (0.22), residues: 711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 13 HIS 0.007 0.001 HIS C 233 PHE 0.034 0.002 PHE C 149 TYR 0.018 0.001 TYR A 96 ARG 0.008 0.001 ARG C 96 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 261 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 261 time to evaluate : 1.454 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 149 LEU cc_start: 0.9008 (mp) cc_final: 0.8800 (mp) REVERT: B 167 ASP cc_start: 0.7999 (m-30) cc_final: 0.7713 (m-30) REVERT: B 673 GLU cc_start: 0.7688 (mp0) cc_final: 0.7462 (mp0) REVERT: B 701 ARG cc_start: 0.7909 (mmp80) cc_final: 0.7173 (mmp80) REVERT: B 704 ARG cc_start: 0.8443 (ttt90) cc_final: 0.8133 (mtp85) REVERT: C 146 MET cc_start: 0.7917 (mmp) cc_final: 0.7645 (mpm) outliers start: 0 outliers final: 1 residues processed: 261 average time/residue: 1.5725 time to fit residues: 440.4794 Evaluate side-chains 181 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 180 time to evaluate : 1.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 350 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 134 optimal weight: 4.9990 chunk 120 optimal weight: 6.9990 chunk 66 optimal weight: 4.9990 chunk 41 optimal weight: 3.9990 chunk 81 optimal weight: 4.9990 chunk 64 optimal weight: 2.9990 chunk 124 optimal weight: 3.9990 chunk 48 optimal weight: 2.9990 chunk 75 optimal weight: 8.9990 chunk 92 optimal weight: 2.9990 chunk 144 optimal weight: 7.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 90 ASN A 351 ASN A 358 ASN A 535 GLN B 148 GLN B 429 ASN B 650 ASN C 233 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8657 moved from start: 0.1655 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.058 13853 Z= 0.372 Angle : 0.669 8.496 18930 Z= 0.347 Chirality : 0.046 0.185 2123 Planarity : 0.006 0.065 2301 Dihedral : 13.909 168.853 2293 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 11.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.46 % Favored : 95.54 % Rotamer: Outliers : 2.12 % Allowed : 9.61 % Favored : 88.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.21), residues: 1569 helix: 0.70 (0.21), residues: 684 sheet: -0.76 (0.37), residues: 181 loop : -1.34 (0.22), residues: 704 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP A 336 HIS 0.006 0.001 HIS C 233 PHE 0.037 0.002 PHE C 41 TYR 0.018 0.002 TYR B 537 ARG 0.013 0.001 ARG A 92 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 181 time to evaluate : 1.603 Fit side-chains revert: symmetry clash REVERT: A 94 VAL cc_start: 0.8480 (p) cc_final: 0.8049 (m) REVERT: A 133 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8517 (mp) REVERT: A 149 LEU cc_start: 0.9085 (mp) cc_final: 0.8847 (mp) REVERT: B 96 ARG cc_start: 0.7792 (OUTLIER) cc_final: 0.7405 (tmt170) REVERT: B 167 ASP cc_start: 0.8210 (m-30) cc_final: 0.7926 (m-30) REVERT: B 588 GLU cc_start: 0.6424 (pm20) cc_final: 0.6151 (pm20) REVERT: B 603 GLN cc_start: 0.7184 (OUTLIER) cc_final: 0.6918 (pt0) REVERT: B 701 ARG cc_start: 0.7857 (mmp80) cc_final: 0.6648 (mmp80) REVERT: B 704 ARG cc_start: 0.8524 (ttt90) cc_final: 0.8014 (mtp85) REVERT: C 186 ARG cc_start: 0.8923 (mtm180) cc_final: 0.8433 (mtp180) REVERT: C 250 TYR cc_start: 0.8263 (t80) cc_final: 0.8057 (t80) outliers start: 30 outliers final: 9 residues processed: 194 average time/residue: 1.6319 time to fit residues: 339.9279 Evaluate side-chains 171 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 159 time to evaluate : 1.290 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 439 ASP Chi-restraints excluded: chain A residue 483 PHE Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 229 MET Chi-restraints excluded: chain B residue 374 ASP Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 603 GLN Chi-restraints excluded: chain B residue 620 ILE Chi-restraints excluded: chain B residue 660 SER Chi-restraints excluded: chain B residue 706 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 80 optimal weight: 2.9990 chunk 44 optimal weight: 1.9990 chunk 120 optimal weight: 4.9990 chunk 98 optimal weight: 1.9990 chunk 39 optimal weight: 0.6980 chunk 144 optimal weight: 0.9980 chunk 156 optimal weight: 3.9990 chunk 128 optimal weight: 0.4980 chunk 143 optimal weight: 4.9990 chunk 49 optimal weight: 0.5980 chunk 116 optimal weight: 4.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 358 ASN ** A 604 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 148 GLN ** B 641 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8605 moved from start: 0.1742 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 13853 Z= 0.170 Angle : 0.553 6.382 18930 Z= 0.287 Chirality : 0.041 0.194 2123 Planarity : 0.005 0.059 2301 Dihedral : 13.735 170.612 2291 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 10.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer: Outliers : 1.70 % Allowed : 11.59 % Favored : 86.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.21), residues: 1569 helix: 1.00 (0.21), residues: 683 sheet: -0.43 (0.38), residues: 174 loop : -1.23 (0.22), residues: 712 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 336 HIS 0.004 0.001 HIS C 233 PHE 0.031 0.001 PHE C 41 TYR 0.014 0.001 TYR B 533 ARG 0.011 0.001 ARG A 92 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 205 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 181 time to evaluate : 1.456 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 21 ASP cc_start: 0.7697 (OUTLIER) cc_final: 0.7379 (t0) REVERT: A 49 HIS cc_start: 0.8453 (m170) cc_final: 0.7802 (m-70) REVERT: A 92 ARG cc_start: 0.8287 (ttm110) cc_final: 0.8075 (ttm110) REVERT: A 139 GLN cc_start: 0.8386 (mm110) cc_final: 0.8120 (mm-40) REVERT: B 96 ARG cc_start: 0.7730 (OUTLIER) cc_final: 0.7509 (tmt170) REVERT: B 167 ASP cc_start: 0.8294 (m-30) cc_final: 0.8028 (m-30) REVERT: B 332 MET cc_start: 0.8993 (OUTLIER) cc_final: 0.8662 (mtp) REVERT: B 588 GLU cc_start: 0.6459 (pm20) cc_final: 0.6145 (pm20) REVERT: B 624 TYR cc_start: 0.8709 (m-80) cc_final: 0.8485 (m-80) REVERT: B 686 ARG cc_start: 0.8015 (mmp80) cc_final: 0.7541 (mmp80) REVERT: B 701 ARG cc_start: 0.7855 (mmp80) cc_final: 0.6674 (mmp80) REVERT: B 704 ARG cc_start: 0.8316 (ttt90) cc_final: 0.8085 (mtp85) outliers start: 24 outliers final: 10 residues processed: 195 average time/residue: 1.5155 time to fit residues: 319.2615 Evaluate side-chains 177 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 164 time to evaluate : 1.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 SER Chi-restraints excluded: chain A residue 21 ASP Chi-restraints excluded: chain A residue 439 ASP Chi-restraints excluded: chain A residue 483 PHE Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 192 ILE Chi-restraints excluded: chain B residue 332 MET Chi-restraints excluded: chain B residue 374 ASP Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 620 ILE Chi-restraints excluded: chain C residue 80 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 142 optimal weight: 7.9990 chunk 108 optimal weight: 0.7980 chunk 75 optimal weight: 3.9990 chunk 16 optimal weight: 10.0000 chunk 69 optimal weight: 6.9990 chunk 97 optimal weight: 6.9990 chunk 145 optimal weight: 4.9990 chunk 153 optimal weight: 6.9990 chunk 137 optimal weight: 0.3980 chunk 41 optimal weight: 0.9990 chunk 127 optimal weight: 6.9990 overall best weight: 2.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 358 ASN B 603 GLN ** B 641 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 163 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8645 moved from start: 0.1970 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 13853 Z= 0.270 Angle : 0.577 7.205 18930 Z= 0.297 Chirality : 0.042 0.180 2123 Planarity : 0.005 0.056 2301 Dihedral : 13.731 169.788 2291 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 11.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 2.05 % Allowed : 12.58 % Favored : 85.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.21), residues: 1569 helix: 1.08 (0.21), residues: 683 sheet: -0.43 (0.38), residues: 178 loop : -1.16 (0.22), residues: 708 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 336 HIS 0.004 0.001 HIS A 115 PHE 0.030 0.002 PHE C 41 TYR 0.015 0.001 TYR B 533 ARG 0.011 0.001 ARG B 708 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 203 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 174 time to evaluate : 1.544 Fit side-chains revert: symmetry clash REVERT: A 21 ASP cc_start: 0.7802 (OUTLIER) cc_final: 0.7477 (t0) REVERT: A 133 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8443 (mp) REVERT: A 139 GLN cc_start: 0.8472 (mm110) cc_final: 0.8183 (mm-40) REVERT: A 619 ASN cc_start: 0.8292 (p0) cc_final: 0.8087 (p0) REVERT: B 96 ARG cc_start: 0.7795 (OUTLIER) cc_final: 0.7570 (tmt170) REVERT: B 167 ASP cc_start: 0.8323 (m-30) cc_final: 0.8066 (m-30) REVERT: B 307 GLU cc_start: 0.8131 (mp0) cc_final: 0.7928 (mp0) REVERT: B 332 MET cc_start: 0.9031 (OUTLIER) cc_final: 0.8703 (mtp) REVERT: B 588 GLU cc_start: 0.6475 (pm20) cc_final: 0.6231 (pm20) REVERT: B 689 GLU cc_start: 0.7704 (mt-10) cc_final: 0.7463 (mt-10) REVERT: B 704 ARG cc_start: 0.8490 (ttt90) cc_final: 0.8021 (mtp85) outliers start: 29 outliers final: 14 residues processed: 190 average time/residue: 1.6374 time to fit residues: 334.3673 Evaluate side-chains 179 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 161 time to evaluate : 1.516 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 SER Chi-restraints excluded: chain A residue 21 ASP Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 203 ARG Chi-restraints excluded: chain A residue 439 ASP Chi-restraints excluded: chain A residue 483 PHE Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 172 ASP Chi-restraints excluded: chain B residue 332 MET Chi-restraints excluded: chain B residue 374 ASP Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 423 ASP Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 609 MET Chi-restraints excluded: chain B residue 620 ILE Chi-restraints excluded: chain B residue 660 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 87 optimal weight: 1.9990 chunk 2 optimal weight: 4.9990 chunk 114 optimal weight: 4.9990 chunk 63 optimal weight: 1.9990 chunk 131 optimal weight: 4.9990 chunk 106 optimal weight: 0.9980 chunk 0 optimal weight: 10.0000 chunk 78 optimal weight: 4.9990 chunk 137 optimal weight: 3.9990 chunk 38 optimal weight: 0.8980 chunk 51 optimal weight: 4.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 473 GLN ** B 641 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8646 moved from start: 0.2132 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 13853 Z= 0.244 Angle : 0.568 7.712 18930 Z= 0.294 Chirality : 0.041 0.179 2123 Planarity : 0.005 0.060 2301 Dihedral : 13.730 169.636 2291 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 10.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 2.69 % Allowed : 12.79 % Favored : 84.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.06 (0.21), residues: 1569 helix: 1.16 (0.21), residues: 682 sheet: -0.45 (0.38), residues: 178 loop : -1.11 (0.22), residues: 709 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 336 HIS 0.004 0.001 HIS A 115 PHE 0.029 0.002 PHE C 41 TYR 0.016 0.001 TYR B 533 ARG 0.013 0.001 ARG A 92 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 209 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 171 time to evaluate : 1.497 Fit side-chains revert: symmetry clash REVERT: A 21 ASP cc_start: 0.7807 (OUTLIER) cc_final: 0.7487 (t0) REVERT: A 133 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.8440 (mp) REVERT: A 139 GLN cc_start: 0.8433 (mm110) cc_final: 0.8126 (mm-40) REVERT: A 156 ASN cc_start: 0.8361 (t0) cc_final: 0.8054 (t0) REVERT: A 619 ASN cc_start: 0.8297 (p0) cc_final: 0.8069 (p0) REVERT: B 167 ASP cc_start: 0.8352 (m-30) cc_final: 0.8114 (m-30) REVERT: B 307 GLU cc_start: 0.8158 (mp0) cc_final: 0.7926 (mp0) REVERT: B 332 MET cc_start: 0.9020 (OUTLIER) cc_final: 0.8678 (mtp) REVERT: B 588 GLU cc_start: 0.6446 (pm20) cc_final: 0.6194 (pm20) REVERT: B 689 GLU cc_start: 0.7744 (mt-10) cc_final: 0.7506 (mt-10) REVERT: C 69 MET cc_start: 0.9369 (OUTLIER) cc_final: 0.9086 (ttp) outliers start: 38 outliers final: 18 residues processed: 195 average time/residue: 1.5766 time to fit residues: 330.8253 Evaluate side-chains 185 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 163 time to evaluate : 1.563 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 SER Chi-restraints excluded: chain A residue 21 ASP Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 203 ARG Chi-restraints excluded: chain A residue 263 ILE Chi-restraints excluded: chain A residue 439 ASP Chi-restraints excluded: chain A residue 483 PHE Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 172 ASP Chi-restraints excluded: chain B residue 192 ILE Chi-restraints excluded: chain B residue 332 MET Chi-restraints excluded: chain B residue 374 ASP Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 423 ASP Chi-restraints excluded: chain B residue 526 MET Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 609 MET Chi-restraints excluded: chain B residue 620 ILE Chi-restraints excluded: chain B residue 660 SER Chi-restraints excluded: chain C residue 69 MET Chi-restraints excluded: chain C residue 251 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 138 optimal weight: 6.9990 chunk 30 optimal weight: 7.9990 chunk 90 optimal weight: 8.9990 chunk 37 optimal weight: 0.7980 chunk 153 optimal weight: 0.9990 chunk 127 optimal weight: 1.9990 chunk 71 optimal weight: 5.9990 chunk 12 optimal weight: 20.0000 chunk 50 optimal weight: 0.9990 chunk 80 optimal weight: 7.9990 chunk 148 optimal weight: 5.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 641 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 163 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8653 moved from start: 0.2286 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 13853 Z= 0.263 Angle : 0.590 9.098 18930 Z= 0.303 Chirality : 0.042 0.178 2123 Planarity : 0.005 0.068 2301 Dihedral : 13.742 169.469 2291 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 11.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 2.19 % Allowed : 14.56 % Favored : 83.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.01 (0.21), residues: 1569 helix: 1.20 (0.21), residues: 684 sheet: -0.48 (0.38), residues: 180 loop : -1.06 (0.22), residues: 705 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 336 HIS 0.011 0.001 HIS A 51 PHE 0.028 0.002 PHE C 41 TYR 0.016 0.001 TYR B 533 ARG 0.017 0.001 ARG A 92 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 199 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 168 time to evaluate : 1.440 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 21 ASP cc_start: 0.7799 (OUTLIER) cc_final: 0.7484 (t0) REVERT: A 49 HIS cc_start: 0.8090 (m-70) cc_final: 0.7781 (m-70) REVERT: A 139 GLN cc_start: 0.8491 (mm110) cc_final: 0.8223 (mm-40) REVERT: A 156 ASN cc_start: 0.8382 (t0) cc_final: 0.8082 (t0) REVERT: A 468 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.7999 (mmmt) REVERT: A 619 ASN cc_start: 0.8337 (p0) cc_final: 0.8091 (p0) REVERT: B 167 ASP cc_start: 0.8324 (m-30) cc_final: 0.8094 (m-30) REVERT: B 307 GLU cc_start: 0.8164 (mp0) cc_final: 0.7951 (mp0) REVERT: B 332 MET cc_start: 0.8995 (OUTLIER) cc_final: 0.8627 (mtp) REVERT: B 588 GLU cc_start: 0.6431 (pm20) cc_final: 0.6168 (pm20) REVERT: B 689 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7445 (mt-10) REVERT: C 69 MET cc_start: 0.9398 (OUTLIER) cc_final: 0.9063 (ttp) outliers start: 31 outliers final: 16 residues processed: 187 average time/residue: 1.6774 time to fit residues: 339.7810 Evaluate side-chains 182 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 162 time to evaluate : 1.532 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 SER Chi-restraints excluded: chain A residue 21 ASP Chi-restraints excluded: chain A residue 203 ARG Chi-restraints excluded: chain A residue 439 ASP Chi-restraints excluded: chain A residue 468 LYS Chi-restraints excluded: chain A residue 483 PHE Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 172 ASP Chi-restraints excluded: chain B residue 192 ILE Chi-restraints excluded: chain B residue 332 MET Chi-restraints excluded: chain B residue 374 ASP Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 423 ASP Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 609 MET Chi-restraints excluded: chain B residue 620 ILE Chi-restraints excluded: chain B residue 660 SER Chi-restraints excluded: chain C residue 69 MET Chi-restraints excluded: chain C residue 251 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 17 optimal weight: 6.9990 chunk 87 optimal weight: 3.9990 chunk 112 optimal weight: 4.9990 chunk 129 optimal weight: 8.9990 chunk 85 optimal weight: 0.9990 chunk 153 optimal weight: 3.9990 chunk 95 optimal weight: 0.9980 chunk 93 optimal weight: 0.7980 chunk 70 optimal weight: 0.9980 chunk 94 optimal weight: 0.6980 chunk 61 optimal weight: 7.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 604 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 641 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8617 moved from start: 0.2337 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 13853 Z= 0.177 Angle : 0.562 9.741 18930 Z= 0.288 Chirality : 0.040 0.178 2123 Planarity : 0.005 0.067 2301 Dihedral : 13.686 169.064 2291 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 11.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.02 % Favored : 95.98 % Rotamer: Outliers : 1.84 % Allowed : 15.34 % Favored : 82.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.21), residues: 1569 helix: 1.34 (0.21), residues: 681 sheet: -0.46 (0.37), residues: 180 loop : -0.94 (0.22), residues: 708 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 336 HIS 0.006 0.001 HIS A 51 PHE 0.028 0.001 PHE C 41 TYR 0.015 0.001 TYR B 533 ARG 0.016 0.001 ARG A 196 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 178 time to evaluate : 1.622 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 21 ASP cc_start: 0.7736 (OUTLIER) cc_final: 0.7422 (t0) REVERT: A 49 HIS cc_start: 0.8138 (m-70) cc_final: 0.7799 (m-70) REVERT: A 139 GLN cc_start: 0.8498 (mm110) cc_final: 0.8208 (mm-40) REVERT: A 156 ASN cc_start: 0.8453 (t0) cc_final: 0.8121 (t0) REVERT: A 619 ASN cc_start: 0.8325 (p0) cc_final: 0.8074 (p0) REVERT: B 144 GLU cc_start: 0.7900 (tm-30) cc_final: 0.7572 (tp30) REVERT: B 167 ASP cc_start: 0.8330 (m-30) cc_final: 0.8076 (m-30) REVERT: B 307 GLU cc_start: 0.8172 (mp0) cc_final: 0.7916 (mp0) REVERT: B 588 GLU cc_start: 0.6436 (pm20) cc_final: 0.6209 (pm20) REVERT: B 689 GLU cc_start: 0.7674 (mt-10) cc_final: 0.7430 (mt-10) REVERT: C 69 MET cc_start: 0.9358 (OUTLIER) cc_final: 0.9053 (ttp) REVERT: C 250 TYR cc_start: 0.8166 (t80) cc_final: 0.7679 (t80) outliers start: 26 outliers final: 14 residues processed: 193 average time/residue: 1.5929 time to fit residues: 330.8216 Evaluate side-chains 182 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 166 time to evaluate : 1.603 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ASP Chi-restraints excluded: chain A residue 203 ARG Chi-restraints excluded: chain A residue 377 GLU Chi-restraints excluded: chain A residue 439 ASP Chi-restraints excluded: chain A residue 483 PHE Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 172 ASP Chi-restraints excluded: chain B residue 192 ILE Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 423 ASP Chi-restraints excluded: chain B residue 526 MET Chi-restraints excluded: chain B residue 609 MET Chi-restraints excluded: chain B residue 620 ILE Chi-restraints excluded: chain B residue 699 GLU Chi-restraints excluded: chain C residue 69 MET Chi-restraints excluded: chain C residue 251 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 91 optimal weight: 9.9990 chunk 46 optimal weight: 0.2980 chunk 30 optimal weight: 7.9990 chunk 29 optimal weight: 7.9990 chunk 97 optimal weight: 7.9990 chunk 104 optimal weight: 3.9990 chunk 75 optimal weight: 0.9990 chunk 14 optimal weight: 5.9990 chunk 120 optimal weight: 6.9990 chunk 139 optimal weight: 5.9990 chunk 146 optimal weight: 0.8980 overall best weight: 2.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 16 GLN ** B 641 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 131 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8654 moved from start: 0.2461 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 13853 Z= 0.284 Angle : 0.597 10.701 18930 Z= 0.306 Chirality : 0.043 0.237 2123 Planarity : 0.005 0.077 2301 Dihedral : 13.726 169.091 2291 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 11.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.33 % Favored : 95.67 % Rotamer: Outliers : 1.70 % Allowed : 15.55 % Favored : 82.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.14 (0.21), residues: 1569 helix: 1.33 (0.21), residues: 682 sheet: -0.48 (0.36), residues: 185 loop : -0.97 (0.22), residues: 702 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 336 HIS 0.007 0.001 HIS C 233 PHE 0.028 0.002 PHE C 41 TYR 0.017 0.001 TYR B 533 ARG 0.017 0.001 ARG A 196 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 188 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 164 time to evaluate : 1.501 Fit side-chains revert: symmetry clash REVERT: A 21 ASP cc_start: 0.7809 (OUTLIER) cc_final: 0.7474 (t0) REVERT: A 49 HIS cc_start: 0.8160 (m-70) cc_final: 0.7827 (m-70) REVERT: A 139 GLN cc_start: 0.8528 (mm110) cc_final: 0.8195 (mm-40) REVERT: A 147 ARG cc_start: 0.8310 (mtm-85) cc_final: 0.7602 (mtm-85) REVERT: A 156 ASN cc_start: 0.8585 (t0) cc_final: 0.8285 (t0) REVERT: A 619 ASN cc_start: 0.8421 (p0) cc_final: 0.8176 (p0) REVERT: B 167 ASP cc_start: 0.8352 (m-30) cc_final: 0.8116 (m-30) REVERT: B 307 GLU cc_start: 0.8226 (mp0) cc_final: 0.7965 (mp0) REVERT: B 689 GLU cc_start: 0.7670 (mt-10) cc_final: 0.7418 (mt-10) REVERT: B 701 ARG cc_start: 0.7596 (mmp80) cc_final: 0.7340 (mmp80) REVERT: C 69 MET cc_start: 0.9393 (OUTLIER) cc_final: 0.9060 (ttp) REVERT: C 86 ASP cc_start: 0.8587 (t0) cc_final: 0.8130 (t0) REVERT: C 142 ARG cc_start: 0.7210 (tmm160) cc_final: 0.6842 (tmm160) REVERT: C 250 TYR cc_start: 0.8203 (t80) cc_final: 0.7805 (t80) outliers start: 24 outliers final: 14 residues processed: 178 average time/residue: 1.5694 time to fit residues: 300.5381 Evaluate side-chains 178 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 162 time to evaluate : 1.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 SER Chi-restraints excluded: chain A residue 21 ASP Chi-restraints excluded: chain A residue 439 ASP Chi-restraints excluded: chain A residue 483 PHE Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 172 ASP Chi-restraints excluded: chain B residue 273 VAL Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 423 ASP Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 609 MET Chi-restraints excluded: chain B residue 620 ILE Chi-restraints excluded: chain B residue 703 LYS Chi-restraints excluded: chain C residue 69 MET Chi-restraints excluded: chain C residue 251 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 133 optimal weight: 2.9990 chunk 142 optimal weight: 0.4980 chunk 146 optimal weight: 2.9990 chunk 85 optimal weight: 2.9990 chunk 62 optimal weight: 0.5980 chunk 112 optimal weight: 5.9990 chunk 43 optimal weight: 0.5980 chunk 129 optimal weight: 0.0050 chunk 135 optimal weight: 0.5980 chunk 93 optimal weight: 5.9990 chunk 151 optimal weight: 7.9990 overall best weight: 0.4594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 604 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 603 GLN ** B 641 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 131 GLN C 163 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8594 moved from start: 0.2472 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 13853 Z= 0.157 Angle : 0.570 11.134 18930 Z= 0.293 Chirality : 0.040 0.176 2123 Planarity : 0.005 0.072 2301 Dihedral : 13.653 168.466 2291 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 10.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.14 % Favored : 95.86 % Rotamer: Outliers : 1.27 % Allowed : 16.25 % Favored : 82.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.29 (0.21), residues: 1569 helix: 1.46 (0.21), residues: 682 sheet: -0.42 (0.38), residues: 176 loop : -0.88 (0.22), residues: 711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 336 HIS 0.006 0.001 HIS C 233 PHE 0.028 0.001 PHE C 41 TYR 0.014 0.001 TYR B 533 ARG 0.019 0.001 ARG A 196 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 189 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 171 time to evaluate : 1.406 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 139 GLN cc_start: 0.8506 (mm110) cc_final: 0.8176 (mm-40) REVERT: A 147 ARG cc_start: 0.8333 (mtm-85) cc_final: 0.7612 (mtm-85) REVERT: A 156 ASN cc_start: 0.8612 (t0) cc_final: 0.8347 (t0) REVERT: A 619 ASN cc_start: 0.8334 (p0) cc_final: 0.8074 (p0) REVERT: B 147 GLU cc_start: 0.7816 (tt0) cc_final: 0.7592 (mt-10) REVERT: B 167 ASP cc_start: 0.8349 (m-30) cc_final: 0.8075 (m-30) REVERT: B 307 GLU cc_start: 0.8227 (mp0) cc_final: 0.7977 (mp0) REVERT: B 689 GLU cc_start: 0.7664 (mt-10) cc_final: 0.7409 (mt-10) REVERT: C 69 MET cc_start: 0.9356 (OUTLIER) cc_final: 0.8994 (ttp) outliers start: 18 outliers final: 11 residues processed: 182 average time/residue: 1.5791 time to fit residues: 308.8932 Evaluate side-chains 172 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 160 time to evaluate : 1.372 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 SER Chi-restraints excluded: chain A residue 439 ASP Chi-restraints excluded: chain A residue 483 PHE Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 192 ILE Chi-restraints excluded: chain B residue 273 VAL Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 609 MET Chi-restraints excluded: chain B residue 620 ILE Chi-restraints excluded: chain B residue 699 GLU Chi-restraints excluded: chain C residue 69 MET Chi-restraints excluded: chain C residue 251 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 92 optimal weight: 0.5980 chunk 71 optimal weight: 4.9990 chunk 104 optimal weight: 0.9990 chunk 158 optimal weight: 10.0000 chunk 145 optimal weight: 0.8980 chunk 126 optimal weight: 4.9990 chunk 13 optimal weight: 8.9990 chunk 97 optimal weight: 6.9990 chunk 77 optimal weight: 0.9980 chunk 100 optimal weight: 0.6980 chunk 134 optimal weight: 3.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 604 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 397 ASN ** B 641 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 131 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8599 moved from start: 0.2562 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 13853 Z= 0.186 Angle : 0.600 14.021 18930 Z= 0.307 Chirality : 0.041 0.175 2123 Planarity : 0.005 0.095 2301 Dihedral : 13.653 168.268 2291 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 11.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.02 % Favored : 95.98 % Rotamer: Outliers : 1.20 % Allowed : 16.75 % Favored : 82.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.21), residues: 1569 helix: 1.45 (0.21), residues: 688 sheet: -0.38 (0.37), residues: 176 loop : -0.87 (0.22), residues: 705 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 336 HIS 0.007 0.001 HIS C 233 PHE 0.027 0.001 PHE C 41 TYR 0.016 0.001 TYR B 533 ARG 0.022 0.001 ARG A 196 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3138 Ramachandran restraints generated. 1569 Oldfield, 0 Emsley, 1569 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 173 time to evaluate : 1.539 Fit side-chains revert: symmetry clash REVERT: A 49 HIS cc_start: 0.7739 (m-70) cc_final: 0.7539 (m170) REVERT: A 133 LEU cc_start: 0.8491 (OUTLIER) cc_final: 0.8139 (mp) REVERT: A 139 GLN cc_start: 0.8525 (mm110) cc_final: 0.8219 (mm-40) REVERT: A 147 ARG cc_start: 0.8340 (mtm-85) cc_final: 0.7642 (mtm-85) REVERT: A 149 LEU cc_start: 0.9034 (mp) cc_final: 0.8824 (mp) REVERT: A 196 ARG cc_start: 0.7796 (mmm160) cc_final: 0.7456 (mmm160) REVERT: A 619 ASN cc_start: 0.8379 (p0) cc_final: 0.8121 (p0) REVERT: B 147 GLU cc_start: 0.7838 (tt0) cc_final: 0.7610 (mt-10) REVERT: B 167 ASP cc_start: 0.8391 (m-30) cc_final: 0.8128 (m-30) REVERT: B 307 GLU cc_start: 0.8257 (mp0) cc_final: 0.8005 (mp0) REVERT: B 689 GLU cc_start: 0.7650 (mt-10) cc_final: 0.7448 (mt-10) REVERT: B 704 ARG cc_start: 0.7973 (mtp-110) cc_final: 0.7760 (mtp85) REVERT: C 69 MET cc_start: 0.9349 (OUTLIER) cc_final: 0.9033 (ttp) outliers start: 17 outliers final: 8 residues processed: 182 average time/residue: 1.5062 time to fit residues: 296.4432 Evaluate side-chains 170 residues out of total 1415 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 160 time to evaluate : 1.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 LEU Chi-restraints excluded: chain A residue 439 ASP Chi-restraints excluded: chain A residue 483 PHE Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 273 VAL Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 609 MET Chi-restraints excluded: chain B residue 620 ILE Chi-restraints excluded: chain C residue 69 MET Chi-restraints excluded: chain C residue 251 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 38 optimal weight: 0.9980 chunk 116 optimal weight: 6.9990 chunk 18 optimal weight: 0.0170 chunk 35 optimal weight: 0.7980 chunk 126 optimal weight: 5.9990 chunk 52 optimal weight: 2.9990 chunk 129 optimal weight: 10.0000 chunk 15 optimal weight: 0.9990 chunk 23 optimal weight: 0.9980 chunk 110 optimal weight: 6.9990 chunk 7 optimal weight: 6.9990 overall best weight: 0.7620 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 604 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 641 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 131 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.110580 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3059 r_free = 0.3059 target = 0.086144 restraints weight = 20882.448| |-----------------------------------------------------------------------------| r_work (start): 0.3039 rms_B_bonded: 2.13 r_work: 0.2914 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.2774 rms_B_bonded: 4.53 restraints_weight: 0.2500 r_work (final): 0.2774 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8729 moved from start: 0.2582 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 13853 Z= 0.176 Angle : 0.589 12.077 18930 Z= 0.302 Chirality : 0.041 0.255 2123 Planarity : 0.005 0.085 2301 Dihedral : 13.627 167.871 2291 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 1.13 % Allowed : 17.39 % Favored : 81.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.21), residues: 1569 helix: 1.45 (0.21), residues: 687 sheet: -0.32 (0.37), residues: 176 loop : -0.82 (0.22), residues: 706 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 336 HIS 0.006 0.001 HIS C 233 PHE 0.027 0.001 PHE C 41 TYR 0.016 0.001 TYR B 533 ARG 0.020 0.001 ARG A 196 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5500.12 seconds wall clock time: 97 minutes 12.83 seconds (5832.83 seconds total)